[(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
PubChem CID: 101644387
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSDAHIORJOTSNZ-JQWIXIFHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.616 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.723 |
| Compound Name | [(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1551918 |
| Inchi | InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@](CC1=O)(C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Cylleneum (Plant) Rel Props:Source_db:cmaup_ingredients